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MFCD13806393 molecular structure
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tert-butyl (5Z)-5-(hydroxyimino)-2-azabicyclo[2.2.1]heptane-2-carboxylate

ChemBase ID: 280137
Molecular Formular: C11H18N2O3
Molecular Mass: 226.27222
Monoisotopic Mass: 226.13174245
SMILES and InChIs

SMILES:
N1(C(=O)OC(C)(C)C)C2C/C(=N/O)/C(C1)C2
Canonical SMILES:
O/N=C\1/CC2CC1CN2C(=O)OC(C)(C)C
InChI:
InChI=1S/C11H18N2O3/c1-11(2,3)16-10(14)13-6-7-4-8(13)5-9(7)12-15/h7-8,15H,4-6H2,1-3H3/b12-9-
InChIKey:
ACQUHAODYILYFJ-XFXZXTDPSA-N

Cite this record

CBID:280137 http://www.chembase.cn/molecule-280137.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (5Z)-5-(hydroxyimino)-2-azabicyclo[2.2.1]heptane-2-carboxylate
IUPAC Traditional name
tert-butyl (5Z)-5-(hydroxyimino)-2-azabicyclo[2.2.1]heptane-2-carboxylate
Synonyms
tert-butyl 5-(hydroxyimino)-2-azabicyclo[2.2.1]heptane-2-carboxylate
MDL Number
MFCD13806393
PubChem SID
180665668
PubChem CID
16228786

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87210 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228786 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.834826  H Acceptors
H Donor LogD (pH = 5.5) 1.2119757 
LogD (pH = 7.4) 1.2118193  Log P 1.2119782 
Molar Refractivity 58.4987 cm3 Polarizability 22.906578 Å3
Polar Surface Area 62.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.848 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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